| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)N1CC(=O)Nc2c1cccc2)[NH2+]C[C@H]([C@@H]3CC=CS3)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 448.1933 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.31436 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.540131 |
| InChI | InChI=1/C25H28N4O2S/c1-16(25(31)29-15-24(30)28-21-9-4-5-10-22(21)29)26-14-19(23-11-6-12-32-23)18-13-27-20-8-3-2-7-17(18)20/h2-10,12,16,19,23,27H,11,13-15,26H2,1H3,(H,28,30)/t16-,19+,23+/m1/s1/f/h28H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1727.012533 |
| Input SMILES | O=C1Nc2ccccc2N(C1)C(=O)[C@H]([NH2+]C[C@@H](C1=c2ccccc2=[NH+]C1)[C@@H]1CC=CS1)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C25H28N4O2S/c1-16(25(31)29-15-24(30)28-21-9-4-5-10-22(21)29)26-14-19(23-11-6-12-32-23)18-13-27-20-8-3-2-7-17(18)20/h2-10,12,16,19,23,27H,11,13-15,26H2,1H3,(H,28,30)/t16-,19+,23+/m1/s1 |
| Total Energy | -1726.986082 |
| Entropy | 2.937682D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1726.985137 |
| Standard InChI Key | InChIKey=RZRDLAFFICAHGD-ICPLQIHGSA-N |
| Final Isomeric SMILES | C[C@@H]([NH2]C[C@H]([C@@H]1CC=CS1)C2=C3C=CC=C[C]3NC2)C(=O)N4CC(=O)N[C]5[CH][CH][CH][CH][C]45 |
| SMILES | O=C1C[N]([C](=O)[C@H]([NH2]C[C@@H](C2=[C]3[C]([NH]C2)[CH]=[CH][CH]=C3)[C@@H]2CC=CS2)C)[C]2[C]([CH][CH][CH][CH]2)N1 |
| Gibbs energy | -1727.072724 |
| Thermal correction to Energy | 0.566583 |
| Thermal correction to Enthalpy | 0.567527 |
| Thermal correction to Gibbs energy | 0.47994 |
